3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-methoxy-4H-chromen-4-one

• ChemBase ID: 184700
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC)occ(c2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16O5/c1-3-11-6-13-17(8-16(11)21-2)22-9-14(19(13)20)12-4-5-15-18(7-12)24-10-23-15/h4-9H,3,10H2,1-2H3
• InChIKey: MYSKFIHVBLAXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-methoxychromen-4-one

Database IDs

• PubChem SID: 164240610
• PubChem CID: 740723

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7611206
• LogD (pH = 7.4): 3.7611206
• Log P: 3.7611206
• Molar Refractivity: 87.6125 cm^3
• Polarizability: 33.86269 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds